MolNFT v1 · #144730 · protein

Aurora a ligand complex

6C2R · Aurora kinase a: “Aurora a ligand complex”. X-ray diffraction, 2 ligands (EG7, SO4), 3 pockets (best druggability 0.62). MolNFT v1 #144730 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6C2R
Type: protein
Length: 250 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aurora kinase a
EC: 2.7.11.1
UniProt: O14965
Ligands: EG7, SO4
Pockets: 3 · best druggability 0.62

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aurora kinase a (EC 2.7.11.1)	protein	250	44% helix, 19% strand	O14965

Ligands and binding sites

EG7 · (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid · ligand · chains A
SO4 · Sulfate ion · ion · 3 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	328	0.62	0.78	37	EG7
2	94	0.35	0.74	17	empty
3	53	0.31	0.75	13	empty

Compared structures

6C2R · Aurora A ligand complex · the same entry in another collection · chain A against A, TM-score 1.00
O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · a predicted model of the same protein · chain A against A, TM-score 0.93

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt O14965
Elsewhere: RCSB PDB 6C2R · PDBe 6C2R · UniProt O14965

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